Kohn
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Related Articles from SNS
Exact density-functional theory as parallel ensemble variational hierarchies: from Lieb's formulation to Kohn-Sham theory
arXiv:2603.23399v4 Announce Type: replace Abstract: Exact density-functional theory is recast here as two parallel exact ensemble variational hierarchies: an interacting hierarchy rooted in Lieb's ensemble formulation and a noninteracting hierarchy rooted in exact noninteracting ensemble theory. The Kohn-Sham construction links the two on a common admissible density class. In this recasting, Levy-Lieb, Hohenberg-Kohn, and Kohn-Sham formulations appear as constrained specializations of...
Excited States from Restricted Open Shell Plane-Wave DFT
Announce Type: replace Abstract: Variational excited-state density functional theory (DFT) enables the calculation of excited states at a cost comparable to ground-state calculations, but single-configuration approaches often suffer from spin contamination. We implement restricted open-shell Kohn-Sham (ROKS) DFT, which recovers spin-pure singlet excitation energies via the variational minimization of a weighted combination of mixed-spin and triplet configurations, within the plane-wave...
B-Spline for Self-Consistent Field Theory with a Z-Dependent Pauli Potential for Atomic Binding Energies
arXiv:2606.07273v1 Announce Type: new Abstract: Polymer self-consistent field theory (SCFT) has recently been established as a promising alternative framework to Kohn-Sham density functional theory (KS-DFT) for modeling quantum many-body systems. It uses real-valued propagators instead of orbitals, simplifying the self-consistent numerical solution.
Symmetry-Protected Quantum Computing using Metamaterials
Announce Type: cross Abstract: We propose a new architecture for practical quantum computing that combines three established principles: symmetry protection of relative-motion qubits via the generalized Kohn theorem, control via twisted-light orbital angular momentum, and metamaterial nanofocusing (e.g. using Weyl-semimetal plasmonics). Crucially, the core mechanism is generic: it applies to any current or future quantum computing system involving parabolic confinement, including cold atoms,...
Stochastic Density Functional Theory Through the Lens of Multilevel Monte Carlo Method
arXiv:2512.04860v3 Announce Type: replace Abstract: The stochastic density functional theory (sDFT) has exhibited advantages over the standard Kohn-Sham DFT method and has become an attractive approach for large-scale electronic structure calculations. The sDFT method avoids the expensive matrix diagonalization by introducing a set of random orbitals and approximating the density matrix via Chebyshev expansion of a matrix-valued function. In this work, we study the sDFT with a plane-wave...
Controlling $\langle \hat{S}^2 \rangle$ in Broken-symmetry Density Functional Theory Calculations via Constrained Optimization
Announce Type: new Abstract: Accurate determination of magnetic exchange coupling constants ($J$) from density functional theory (DFT) remains challenging, particularly for open-shell systems where broken-symmetry (BS) solutions suffer from spurious spin contamination that systematically exaggerates $J$ values. Several methods have been proposed to address this problem by adjusting the mapping scheme from the DFT energies to the Heisenberg-Dirac-van Vleck effective spin Hamiltonian energies....
Beam-Plasma Collective Oscillations in Intense Charged-Particle Beams: Dielectric Response Theory, Langmuir Wave Dispersion, and Unsupervised Detection via Prometheus
arXiv:2603.10457v4 Announce Type: replace-cross Abstract: We develop a theoretical and computational framework for beam-plasma collective oscillations in intense charged-particle beams at intermediate energies (10-100 MeV). In Part I, we formulate a kinetic field theory governed by the Vlasov-Poisson system, deriving the Lindhard dielectric function and random phase approximation (RPA) polarization tensor for three beam distribution functions. We prove via the dielectric function...
Beam-Plasma Collective Oscillations in Intense Charged-Particle Beams: Dielectric Response Theory, Langmuir Wave Dispersion, and Unsupervised Detection via Prometheus
Announce Type: replace Abstract: We develop a theoretical and computational framework for beam-plasma collective oscillations in intense charged-particle beams at intermediate energies (10-100 MeV). In Part I, we formulate a kinetic field theory governed by the Vlasov-Poisson system, deriving the Lindhard dielectric function and random phase approximation (RPA) polarization tensor for three beam distribution functions. We prove via the dielectric function epsilon(omega,q)=0 the existence of...
Correction of the basis set error due to the absence of the electron-electron cusp in the wave function by using an adiabatic correction
Announce Type: new Abstract: This article proposes an analytical method to address the slow convergence of electronic structure calculations caused by the inability of finite one-particle basis sets to describe the electron-electron cusp. An equivalence is made between a calculation using a finite basis set with the physical Coulomb interaction and a calculation using a complete basis set with a model interaction (specifically, the error-function screened Coulomb potential characterized by a...
Analytic first-order non-adiabatic coupling matrix elements of spin-adapted open-shell time-dependent density functional theory
arXiv:2605.26594v2 Announce Type: replace Abstract: While spin-adapted time-dependent density functional theory (TDDFT) approaches significantly improve the excitation energies and gradients of open-shell molecules, the effect of spin-adaptation on non-adiabatic coupling matrix elements (NACMEs) remains unknown for spin-conserving excitations. In this article, we report the derivation, implementation and benchmark studies of the ground state-excited state and excited state-excited state...